2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

C22H21NO3S2 — CID 27995034

About 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 27995034) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 27995034
• Molecular Formula: C22H21NO3S2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.10
• IUPAC Name: 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• SMILES: O=C(CSCc1ccccc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21NO3S2/c24-22(16-27-15-17-5-2-1-3-6-17)23(14-19-7-4-12-28-19)18-8-9-20-21(13-18)26-11-10-25-20/h1-9,12-13H,10-11,14-16H2
• InChIKey: UJPDYCROLOBCGE-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 27995034) is 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C(CSCc1ccccc1)N(Cc1cccs1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is UJPDYCROLOBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3S2/c24-22(16-27-15-17-5-2-1-3-6-17)23(14-19-7-4-12-28-19)18-8-9-20-21(13-18)26-11-10-25-20/h1-9,12-13H,10-11,14-16H2.

What are the key properties of 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide?

2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 411.55 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 27995034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).